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| SMILES: | o1c2C3CCC4(C(CCC=C4CO)C3(CCc2cc1)C)C(=O)[O-] |
| InChI: | InChI=1/C19H24O4/c1-18-8-5-12-7-10-23-16(12)14(18)6-9-19(17(21)22)13(11-20)3-2-4-15(18)19/h3,7,10,14-15,20H,2,4-6,8-9,11H2,1H3,(H,21,22)/p-1/t14-,15+,18+,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=70.8269 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 315.389 g/mol | logS: -4.02502 | SlogP: 2.17447 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.153643 | Sterimol/B1: 2.46547 | Sterimol/B2: 2.56541 | Sterimol/B3: 5.53213 | |||
| Sterimol/B4: 6.11637 | Sterimol/L: 14.2081 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 502.15 | Positive charged surface: 330.199 | Negative charged surface: 171.951 | Volume: 307.375 | |||
| Hydrophobic surface: 361.643 | Hydrophilic surface: 140.507 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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